2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid

C10H15NO3 — CID 167722081

IUPAC2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid
SMILESCC(=O)N1CC(C(=O)O)C2CCC1C2
InChIInChI=1S/C10H15NO3/c1-6(12)11-5-9(10(13)14)7-2-3-8(11)4-7/h7-9H,2-5H2,1H3,(H,13,14)
InChIKeyOUWAJAMQWJIHOH-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.72
Rot. Bonds1

About 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid

2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid (PubChem CID 167722081) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid
PubChem CID167722081
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid
SMILESCC(=O)N1CC(C(=O)O)C2CCC1C2
InChIInChI=1S/C10H15NO3/c1-6(12)11-5-9(10(13)14)7-2-3-8(11)4-7/h7-9H,2-5H2,1H3,(H,13,14)
InChIKeyOUWAJAMQWJIHOH-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178194571
2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid
CID 84653507
1-(2-azabicyclo[2.2.2]octan-2-yl)ethanone
CID 21357714
(3S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 171056931
(1R,3S,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170196274
ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
(1S,3S,8S,9S)-7-azatricyclo[5.4.0.03,8]undecane-9-carboxylic acid
CID 129413509
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 118104170
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
CID 94037473
ethane;1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 145255190

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid?
The IUPAC name of 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid (CID 167722081) is 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid.
What is the SMILES notation for 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid?
The canonical SMILES for 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid is CC(=O)N1CC(C(=O)O)C2CCC1C2.
What is the InChIKey of 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid?
The InChIKey is OUWAJAMQWJIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(12)11-5-9(10(13)14)7-2-3-8(11)4-7/h7-9H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid?
2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid is sourced from PubChem (CID 167722081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).